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| Molecular energy | Compound (I) |
|---|---|
| Total energy TE (eV) | −28621.0571 |
| E HOMO (eV) | −6.3166 |
| E LUMO (eV) | −2.2847 |
| Gap, ΔE (eV) | 4.0319 |
| Dipole moment, μ (Debye) | 1.9469 |
| Ionization potential, I (eV) | 6.3166 |
| Electron affinity, A | 2.2847 |
| Electronegativity, χ | 4.3007 |
| Hardness, η | 2.0160 |
| Electrophilicity index, ω | 4.5873 |
| Softness, σ | 0.4960 |
| Fraction of electron transferred, ΔN | 0.6695 |
